still full of bugs ...

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index a105987..e2e8626 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -14,9 +14,8 @@
 int main(int argc,char **argv) {
 
        /* check argv */
-       if(argc!=2) {
-               printf("[sic] error: arg1 (vis/log/save location) ");
-               printf("must be given!\n");
+       if(argc!=3) {
+               printf("[sic] usage: %s <logdir> <temperatur>\n",argv[0]);
                return -1;
        }
 
@@ -32,7 +31,7 @@ int main(int argc,char **argv) {
        double tau;
 
        /* testing location & velocity vector */
-       //t_3dvec r,v;
+       t_3dvec r,v;
 
        /* values */
        tau=1.0e-15;    /* delta t = 1 fs */
@@ -47,11 +46,17 @@ int main(int argc,char **argv) {
 
        /* choose potential */
        printf("[sic] selecting potential\n");
-       set_potential1b(&md,tersoff_mult_1bp,&tp);
-       set_potential2b(&md,tersoff_mult_2bp,&tp);
-       set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
-       set_potential3b(&md,tersoff_mult_3bp,&tp);
-       //set_potential2b(&md,lennard_jones,&lj);
+       //set_potential1b(&md,tersoff_mult_1bp,&tp);
+       //set_potential2b(&md,tersoff_mult_2bp,&tp);
+       //set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
+       //set_potential3b(&md,tersoff_mult_3bp,&tp);
+       set_potential2b(&md,lennard_jones,&lj);
+       //set_potential2b(&md,harmonic_oscillator,&ho);
+
+       /* cutoff radius */
+       printf("[sic] setting cutoff radius\n");
+       //set_cutoff(&md,TM_S_SI);
+       set_cutoff(&md,3*LC_SI);
 
        /*
         * potential parameters
@@ -62,10 +67,11 @@ int main(int argc,char **argv) {
        lj.sigma6*=lj.sigma6;
        lj.sigma12=lj.sigma6*lj.sigma6;
        lj.epsilon4=4.0*LJ_EPSILON_SI;
+       lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
 
        /* harmonic oscillator */
        ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-       ho.spring_constant=1;
+       ho.spring_constant=.1;
 
        /*
          * tersoff mult potential parameters for SiC
@@ -98,14 +104,9 @@ int main(int argc,char **argv) {
 
        tersoff_mult_complete_params(&tp);
 
-       /* cutoff radius */
-       printf("[sic] setting cutoff radius\n");
-       set_cutoff(&md,TM_S_SI);
-       //set_cutoff(&md,2*LC_SI);
-
        /* set (initial) dimensions of simulation volume */
        printf("[sic] setting dimensions\n");
-       set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
+       set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
 
        /* set periodic boundary conditions in all directions */
        printf("[sic] setting periodic boundary conditions\n");
@@ -114,34 +115,39 @@ int main(int argc,char **argv) {
        /* create the lattice / place atoms */
        printf("[sic] creating atoms\n");
        create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-                      0,5,5,5);
+       //               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      ATOM_ATTR_2BP|ATOM_ATTR_HB,
+                      0,10,10,10);
        moldyn_bc_check(&md);
 
        /* testing configuration */
-       //r.x=2.45/2;   v.x=0;
+       //r.x=0.28*sqrt(3)*LC_SI/2;     v.x=0;
+       //r.x=1.75*LC_SI;       v.x=-0.01;
        //r.y=0;                v.y=0;
        //r.z=0;                v.z=0;
        //add_atom(&md,SI,M_SI,0,
        //           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+       //           ATOM_ATTR_2BP|ATOM_ATTR_HB,
        //           &r,&v);
-       //r.x=-2.45/2;  v.x=0;
+       //r.x=-r.x;     v.x=-v.x;
        //r.y=0;                v.y=0;
        //r.z=0;                v.z=0;
        //add_atom(&md,SI,M_SI,0,
        //           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+       //           ATOM_ATTR_2BP|ATOM_ATTR_HB,
        //           &r,&v);
 
        /* setting a nearest neighbour distance for the moldyn checks */
        set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
        /* set temperature */
-       printf("[sic] setting temperature\n");
-       set_temperature(&md,273.0+1410.0);
+       printf("[sic] setting temperature -> %f\n",273+atof(argv[2]));
+       //set_temperature(&md,273.0+1410.0);
        //set_temperature(&md,273.0+450.0);
        //set_temperature(&md,273.0);
        //set_temperature(&md,1.0);
        //set_temperature(&md,0.0);
+       set_temperature(&md,atof(argv[2])+273.0);
 
        /* set pressure */
        printf("[sic] setting pressure\n");
@@ -151,6 +157,8 @@ int main(int argc,char **argv) {
        printf("[sic] set p/t scaling\n");
        //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
        //                 T_SCALE_BERENDSEN,100.0);
+       //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
+       //set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
        
        /* initial thermal fluctuations of particles (in equilibrium) */
        printf("[sic] thermal init\n");
@@ -158,13 +166,13 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        printf("[sic] adding schedule\n");
-       moldyn_add_schedule(&md,20001,1.0);
+       moldyn_add_schedule(&md,10001,1.0);
 
        /* activate logging */
        printf("[sic] activate logging\n");
        moldyn_set_log_dir(&md,argv[1]);
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,200);
-       moldyn_set_log(&md,VISUAL_STEP,200);
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,10);
+       moldyn_set_log(&md,VISUAL_STEP,100);
 
        /*
         * let's do the actual md algorithm now